Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:04:39 UTC |
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Update Date | 2023-02-21 17:26:05 UTC |
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HMDB ID | HMDB0037819 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Acetyl-2-methylpyrimidine |
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Description | 4-Acetyl-2-methylpyrimidine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Acetyl-2-methylpyrimidine is a burnt and meaty tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-2-methylpyrimidine. |
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Structure | InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3 |
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Synonyms | Value | Source |
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1-(2-Methyl-4-pyrimidinyl)-ethanone | HMDB | 1-(2-Methyl-4-pyrimidinyl)ethanone | HMDB | 1-(2-Methyl-4-pyrimidinyl)ethanone, 9ci | HMDB | 2-Methyl-4-acetylpyrimidine | HMDB | FEMA 3654 | HMDB |
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Chemical Formula | C7H8N2O |
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Average Molecular Weight | 136.1512 |
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Monoisotopic Molecular Weight | 136.063662888 |
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IUPAC Name | 1-(2-methylpyrimidin-4-yl)ethan-1-one |
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Traditional Name | 1-(2-methylpyrimidin-4-yl)ethanone |
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CAS Registry Number | 67860-38-2 |
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SMILES | CC(=O)C1=NC(C)=NC=C1 |
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InChI Identifier | InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3 |
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InChI Key | ZADBZWAGUOHTAB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Pyrimidine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetyl-2-methylpyrimidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-1cf2efd77dfd19b4f469 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetyl-2-methylpyrimidine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Positive-QTOF | splash10-000i-0900000000-765454afc70969db2071 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Positive-QTOF | splash10-00kr-4900000000-1334477373a011c605a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Positive-QTOF | splash10-014l-9400000000-c1a7bec6ad4b7e57a3e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Negative-QTOF | splash10-000i-0900000000-266b0deacaf73b4bdc0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Negative-QTOF | splash10-000i-4900000000-679c6a3ba203d10e44ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Negative-QTOF | splash10-0006-9100000000-c1c57828d82b5521719c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Negative-QTOF | splash10-000i-2900000000-dc8416873fcb99be32c9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Negative-QTOF | splash10-0006-9200000000-5d9305bfa4cee9912d5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Negative-QTOF | splash10-0006-9100000000-6f4a4ef08958b0058266 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Positive-QTOF | splash10-000i-1900000000-a25646ff3baae7374e0f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Positive-QTOF | splash10-000f-9500000000-8a592cb8d18162cf7dac | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Positive-QTOF | splash10-00mo-9000000000-314dc67bc080ba4408e8 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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